3-(Bromoacetyl)coumarin

C₁₁H₇BrO₃CAS 29310-88-1267.08 g/mol

Open in Covalent MOL file

Alkyl halide Ketone

Properties

Molecular formula: C₁₁H₇BrO₃
Molar mass: 267.08 g/mol
Exact mass: 265.9579 Da
logP: 2.37Crippen estimate
Polar surface area: 47.3 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 2

Hazards

Danger

H302 Harmful if swallowed97.6% of notifiers
H318 Causes serious eye damage100% of notifiers

Aggregated from 41 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P264+P265, P270, P280, P301+P317, P305+P354+P338, P317, P330, P501

Identifiers

CAS number

29310-88-1

SMILES

C1=CC=C2C(=C1)C=C(C(=O)O2)C(=O)CBr

InChIKey

NTYOLVNSXVYRTJ-UHFFFAOYSA-N

InChI

InChI=1S/C11H7BrO3/c12-6-9(13)8-5-7-3-1-2-4-10(7)15-11(8)14/h1-5H,6H2

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

1 names

(3-Bromoacetyl)coumarin

Work with 3-(Bromoacetyl)coumarin

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

1-(1-Benzofuran-2-yl)-2-bromoethan-1-one23489-36-364 % similar 3-Acetylcoumarin3949-36-859 % similar Coumarin-3-carboxylic acid531-81-759 % similar 3-Carbethoxycoumarin1846-76-054 % similar 3-Aminocoumarin1635-31-046 % similar 2-Bromo-1-(2-chlorophenyl)ethanone5000-66-846 % similar 3-Hydroxycoumarin939-19-546 % similar 2-(Bromoacetyl)naphthalene613-54-745 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

7-Bromo-3-hydroxy-2-naphthalenecarboxylic acid1779-11-9

Elsewhere

PubChem CAS Common Chemistry NIST WebBook